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  • 08월 18일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Experimental and computational investigations about the reaction of Ti+ with CF3COCH3 in gas-phase

등록일
2011년 8월 4일 16시 42분 56초
접수번호
1473
발표코드
Ⅲ-PHYS.P-39 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅲ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
김진일, 폴다바브라타1, 김태규1, 정광우2
부산대학교 물리화학부 화학전공, Korea
1부산대학교 화학과, Korea
2원광대학교 화학과, Korea
The gas-phase study of ion-molecule reactions within Ti+(CF3COCH3)n clusters has been carried out by using laser ablation-molecular beam/reflextron time-of-flight mass spectrometry. The primary reaction channels of the reactions of Ti+ with CF3COCH3 are TiF2+ and TiO+ formation. These ionic clusters were demonstrated via competitive activations of C?F and C=O bonds, respectively. According to intensity of mass spectrum, the TiF2+ is more dominant product than TiO+. Computational investigation was carried out to present about the geometrical optimization for all reaction species (reactants, intermediates, transition states, and products) and reaction pathways using density functional theory (DFT). The reaction species were optimized with B3LYP hybrid functional. We used 6-311++G(d,p) basis set for all atoms. The calculation results also have been found both TiF2+ and TiO+ formation channels. In addition, the computational results are good agreement with the our experimental findings.

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